N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide

C28H28N2O4 — CID 142136250

IUPACN-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c(C(O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1
InChIInChI=1S/C28H28N2O4/c1-18(31)29-22-8-5-7-21(15-22)26-24-10-2-3-11-25(24)30(27(26)28(32)33)16-20-6-4-9-23(14-20)34-17-19-12-13-19/h2-11,14-15,19,28,32-33H,12-13,16-17H2,1H3,(H,29,31)
InChIKeyXWLYWZUQZKFHST-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.09
Rot. Bonds8

About N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide

N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide (PubChem CID 142136250) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide
PubChem CID142136250
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC NameN-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c(C(O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1
InChIInChI=1S/C28H28N2O4/c1-18(31)29-22-8-5-7-21(15-22)26-24-10-2-3-11-25(24)30(27(26)28(32)33)16-20-6-4-9-23(14-20)34-17-19-12-13-19/h2-11,14-15,19,28,32-33H,12-13,16-17H2,1H3,(H,29,31)
InChIKeyXWLYWZUQZKFHST-UHFFFAOYSA-N
XLogP5.09
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide (CID 142136250) is N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2c(C(O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.
What is the InChIKey of N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide?
The InChIKey is XWLYWZUQZKFHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-18(31)29-22-8-5-7-21(15-22)26-24-10-2-3-11-25(24)30(27(26)28(32)33)16-20-6-4-9-23(14-20)34-17-19-12-13-19/h2-11,14-15,19,28,32-33H,12-13,16-17H2,1H3,(H,29,31).
What are the key properties of N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide?
N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide has a molecular weight of 456.54 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide is sourced from PubChem (CID 142136250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).